Molecule

ID:39056

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀INO₅
Molecular Mass
529.32377
Exact Mass
529.03862075
Charge
0
InChI
InChI=1S/C24H20INO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)/t21-/m0/s1
InChIKey
ZRJAMVZQFHAZAE-NRFANRHFSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)I)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)O
Calculated Properties
JChem
Acid pKa
3.0074847
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.8706977
LogD (pH = 7.4)
1.8097811
Log P
5.3270226
Molar Refractivity
124.5395
Polarizability
49.23121
Polar Surface Area
95.86
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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